ChemSpider 2D Image | (3beta,5xi,18alpha)-3-[(6-O-Acetyl-beta-D-glucopyranosyl)oxy]-23-hydroxyolean-12-en-28-oic acid | C38H60O10

(3β,5ξ,18α)-3-[(6-O-Acetyl-β-D-glucopyranosyl)oxy]-23-hydroxyolean-12-en-28-oic acid

  • Molecular FormulaC38H60O10
  • Average mass676.877 Da
  • Monoisotopic mass676.418640 Da
  • ChemSpider ID157016

  • defined stereocentres - 12 of 14 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(3β,5ξ,18α)-3-[(6-O-Acetyl-β-D-glucopyranosyl)oxy]-23-hydroxyolean-12-en-28-oic acid [ACD/IUPAC Name]
(3β,5ξ,18α)-3-[(6-O-Acetyl-β-D-glucopyranosyl)oxy]-23-hydroxyolean-12-en-28-säure [German] [ACD/IUPAC Name]
Acide (3β,5ξ,18α)-3-[(6-O-acétyl-β-D-glucopyranosyl)oxy]-23-hydroxyoléan-12-én-28-oïque [French] [ACD/IUPAC Name]
Olean-12-en-28-oic acid, 3-[(6-O-acetyl-β-D-glucopyranosyl)oxy]-23-hydroxy-, (3β,5ξ,18α)- [ACD/Index Name]
126622-41-1 [RN]
OLEAN-12-EN-28-OICACID, 3-[(6-O-ACETYL-B-D-GLUCOPYRANOSYL)OXY]-23-HYDROXY-, (3B,4A)- (9CI)

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 765.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.9 mmHg at 25°C
Enthalpy of Vaporization: 127.1±6.0 kJ/mol
Flash Point: 228.4±26.4 °C
Index of Refraction: 1.583
Molar Refractivity: 178.4±0.4 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 4
ACD/LogP: 8.21
ACD/LogD (pH 5.5): 6.17
ACD/BCF (pH 5.5): 17321.67
ACD/KOC (pH 5.5): 20576.46
ACD/LogD (pH 7.4): 4.37
ACD/BCF (pH 7.4): 272.61
ACD/KOC (pH 7.4): 323.83
Polar Surface Area: 163 Å2
Polarizability: 70.7±0.5 10-24cm3
Surface Tension: 58.4±5.0 dyne/cm
Molar Volume: 533.7±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement